(11R,15S)-9-hydroxy-14,14-dimethyl-8-(3-methylbutanoyl)-3-propyl-6,12,13,16-tetraoxatetracyclo[8.6.0.02,7.011,15]hexadeca-1(10),2(7),3,8-tetraen-5-one

C22H26O7 — CID 163002513

IUPAC(11R,15S)-9-hydroxy-14,14-dimethyl-8-(3-methylbutanoyl)-3-propyl-6,12,13,16-tetraoxatetracyclo[8.6.0.02,7.011,15]hexadeca-1(10),2(7),3,8-tetraen-5-one
SMILESCCCc1cc(=O)oc2c(C(=O)CC(C)C)c(O)c3c(c12)O[C@H]1[C@@H]3OOC1(C)C
InChIInChI=1S/C22H26O7/c1-6-7-11-9-13(24)26-18-14(11)19-16(17(25)15(18)12(23)8-10(2)3)20-21(27-19)22(4,5)29-28-20/h9-10,20-21,25H,6-8H2,1-5H3/t20-,21+/m1/s1
InChIKeyHXNFGNDKYRUBRV-RTWAWAEBSA-N
MW402.44 g/mol
LogP4.22
Rot. Bonds5

About (11R,15S)-9-hydroxy-14,14-dimethyl-8-(3-methylbutanoyl)-3-propyl-6,12,13,16-tetraoxatetracyclo[8.6.0.02,7.011,15]hexadeca-1(10),2(7),3,8-tetraen-5-one

(11R,15S)-9-hydroxy-14,14-dimethyl-8-(3-methylbutanoyl)-3-propyl-6,12,13,16-tetraoxatetracyclo[8.6.0.02,7.011,15]hexadeca-1(10),2(7),3,8-tetraen-5-one (PubChem CID 163002513) has the molecular formula C22H26O7 and a molecular weight of 402.44 g/mol. Its IUPAC name is (11R,15S)-9-hydroxy-14,14-dimethyl-8-(3-methylbutanoyl)-3-propyl-6,12,13,16-tetraoxatetracyclo[8.6.0.02,7.011,15]hexadeca-1(10),2(7),3,8-tetraen-5-one.

Molecular Properties

Compound Name(11R,15S)-9-hydroxy-14,14-dimethyl-8-(3-methylbutanoyl)-3-propyl-6,12,13,16-tetraoxatetracyclo[8.6.0.02,7.011,15]hexadeca-1(10),2(7),3,8-tetraen-5-one
PubChem CID163002513
Molecular FormulaC22H26O7
Molecular Weight402.44 g/mol
Exact Mass402.17
IUPAC Name(11R,15S)-9-hydroxy-14,14-dimethyl-8-(3-methylbutanoyl)-3-propyl-6,12,13,16-tetraoxatetracyclo[8.6.0.02,7.011,15]hexadeca-1(10),2(7),3,8-tetraen-5-one
SMILESCCCc1cc(=O)oc2c(C(=O)CC(C)C)c(O)c3c(c12)O[C@H]1[C@@H]3OOC1(C)C
InChIInChI=1S/C22H26O7/c1-6-7-11-9-13(24)26-18-14(11)19-16(17(25)15(18)12(23)8-10(2)3)20-21(27-19)22(4,5)29-28-20/h9-10,20-21,25H,6-8H2,1-5H3/t20-,21+/m1/s1
InChIKeyHXNFGNDKYRUBRV-RTWAWAEBSA-N
XLogP4.22
TPSA95.20 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.44
LogP ≤ 54.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cumarine', 'substructure': 'N/A'}, {'alert_name': 'peroxide', 'substructure': 'N/A'}

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Related Compounds

(12R,16S)-8-hydroxy-13,13-dimethyl-9-[(2S)-2-methylbutanoyl]-6-phenyl-3,11,14,15-tetraoxatetracyclo[8.6.0.02,7.012,16]hexadeca-1,5,7,9-tetraen-4-one
CID 162901736
5-hydroxy-6-(3-hydroxy-2,2-dimethylbutanoyl)-2,2-dimethyl-10-propylpyrano[2,3-f]chromen-8-one
CID 5480987
5-acetyl-6-hydroxy-9,9-dimethyl-1-propyl-10H-benzo[f]chromen-3-one
CID 143802485
5-hydroxy-8,8-dimethyl-6-[(2R)-2-methylbutanoyl]-4-propylpyrano[2,3-h]chromen-2-one
CID 162847207
5-hydroxy-2,2-dimethyl-6-(morpholine-4-carbonyl)-10-propylpyrano[2,3-f]chromen-8-one
CID 90677295
(9S)-5,9-dihydroxy-8-(2-hydroxypropan-2-yl)-6-(3-methylbutanoyl)-4-phenyl-8,9-dihydrofuro[2,3-h]chromen-2-one
CID 132584945
[(4R,5R,6R)-4,5,16,16-tetramethyl-10-oxo-12-propyl-3,9,15-trioxatetracyclo[12.4.0.02,7.08,13]octadeca-1(14),2(7),8(13),11,17-pentaen-6-yl] acetate
CID 10740404
5,7-dihydroxy-8-(3-methylbutanoyl)-4-phenylchromen-2-one
CID 6483316
5,7-dihydroxy-4-[(1R)-1-hydroxypropyl]-8-(3-methylbutanoyl)-6-(3-methylbut-2-enyl)chromen-2-one
CID 162846722
5,7-dihydroxy-6-[(2S)-2-methylbutanoyl]-8-(3-methylbut-2-enyl)-4-propylchromen-2-one
CID 70698228
5-methoxy-2,2-dimethyl-6-[(E)-2-methylbut-2-enoyl]-10-propylpyrano[2,3-f]chromen-8-one
CID 11100998
5,7-dihydroxy-6-(2-methylbutanoyl)-4-propylchromen-2-one
CID 11034042

Frequently Asked Questions

What is the IUPAC name of (11R,15S)-9-hydroxy-14,14-dimethyl-8-(3-methylbutanoyl)-3-propyl-6,12,13,16-tetraoxatetracyclo[8.6.0.02,7.011,15]hexadeca-1(10),2(7),3,8-tetraen-5-one?
The IUPAC name of (11R,15S)-9-hydroxy-14,14-dimethyl-8-(3-methylbutanoyl)-3-propyl-6,12,13,16-tetraoxatetracyclo[8.6.0.02,7.011,15]hexadeca-1(10),2(7),3,8-tetraen-5-one (CID 163002513) is (11R,15S)-9-hydroxy-14,14-dimethyl-8-(3-methylbutanoyl)-3-propyl-6,12,13,16-tetraoxatetracyclo[8.6.0.02,7.011,15]hexadeca-1(10),2(7),3,8-tetraen-5-one.
What is the SMILES notation for (11R,15S)-9-hydroxy-14,14-dimethyl-8-(3-methylbutanoyl)-3-propyl-6,12,13,16-tetraoxatetracyclo[8.6.0.02,7.011,15]hexadeca-1(10),2(7),3,8-tetraen-5-one?
The canonical SMILES for (11R,15S)-9-hydroxy-14,14-dimethyl-8-(3-methylbutanoyl)-3-propyl-6,12,13,16-tetraoxatetracyclo[8.6.0.02,7.011,15]hexadeca-1(10),2(7),3,8-tetraen-5-one is CCCc1cc(=O)oc2c(C(=O)CC(C)C)c(O)c3c(c12)O[C@H]1[C@@H]3OOC1(C)C.
What is the InChIKey of (11R,15S)-9-hydroxy-14,14-dimethyl-8-(3-methylbutanoyl)-3-propyl-6,12,13,16-tetraoxatetracyclo[8.6.0.02,7.011,15]hexadeca-1(10),2(7),3,8-tetraen-5-one?
The InChIKey is HXNFGNDKYRUBRV-RTWAWAEBSA-N. The full InChI is InChI=1S/C22H26O7/c1-6-7-11-9-13(24)26-18-14(11)19-16(17(25)15(18)12(23)8-10(2)3)20-21(27-19)22(4,5)29-28-20/h9-10,20-21,25H,6-8H2,1-5H3/t20-,21+/m1/s1.
What are the key properties of (11R,15S)-9-hydroxy-14,14-dimethyl-8-(3-methylbutanoyl)-3-propyl-6,12,13,16-tetraoxatetracyclo[8.6.0.02,7.011,15]hexadeca-1(10),2(7),3,8-tetraen-5-one?
(11R,15S)-9-hydroxy-14,14-dimethyl-8-(3-methylbutanoyl)-3-propyl-6,12,13,16-tetraoxatetracyclo[8.6.0.02,7.011,15]hexadeca-1(10),2(7),3,8-tetraen-5-one has a molecular weight of 402.44 g/mol, XLogP of 4.22, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (11R,15S)-9-hydroxy-14,14-dimethyl-8-(3-methylbutanoyl)-3-propyl-6,12,13,16-tetraoxatetracyclo[8.6.0.02,7.011,15]hexadeca-1(10),2(7),3,8-tetraen-5-one is sourced from PubChem (CID 163002513), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).